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- ChemComp-1ML: 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1ML
NameName: 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid

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Chemical information

Composition
Formula: C32H36N2O6 / Number of atoms: 76 / Formula weight: 544.638 / Formal charge: 0
Others

4jmu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1ML / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JMU
History
Create componentApr 1, 2013
Initial releaseOct 30, 2013
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(N(c3ccc(Oc2ccc(NC(=O)c1ccc(OC)cc1)cc2)cc3C(=O)O)C(C)C)C4CCC(C)CC4
CACTVS 3.370COc1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(N(C(C)C)C(=O)[CH]4CC[CH](C)CC4)c(c3)C(O)=O)cc2
OpenEye OEToolkits 1.7.6CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccc(cc3)NC(=O)c4ccc(cc4)OC)C(C)C

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SMILES CANONICAL

CACTVS 3.370COc1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(N(C(C)C)C(=O)[C@H]4CC[C@H](C)CC4)c(c3)C(O)=O)cc2
OpenEye OEToolkits 1.7.6CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccc(cc3)NC(=O)c4ccc(cc4)OC)C(C)C

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InChI

InChI 1.03InChI=1S/C32H36N2O6/c1-20(2)34(31(36)23-7-5-21(3)6-8-23)29-18-17-27(19-28(29)32(37)38)40-26-15-11-24(12-16-26)33-30(35)22-9-13-25(39-4)14-10-22/h9-21,23H,5-8H2,1-4H3,(H,33,35)(H,37,38)/t21-,23-

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InChIKey

InChI 1.03QTXXVFNPTKTUBW-AFARHQOCSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid
OpenEye OEToolkits 1.7.65-[4-[(4-methoxyphenyl)carbonylamino]phenoxy]-2-[(4-methylcyclohexyl)carbonyl-propan-2-yl-amino]benzoic acid

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PDB entries

Showing all 2 items

PDB-4jmu:
Crystal structure of HIV matrix residues 1-111 in complex with inhibitor

PDB-4jvq:
Crystal structure of hcv ns5b polymerase in complex with compound 9

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